N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine

C15H17ClN2O3 — CID 63747162

IUPACN-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
SMILESCc1cc(C(C)NCc2c(Cl)cccc2[N+](=O)[O-])c(C)o1
InChIInChI=1S/C15H17ClN2O3/c1-9-7-12(11(3)21-9)10(2)17-8-13-14(16)5-4-6-15(13)18(19)20/h4-7,10,17H,8H2,1-3H3
InChIKeyCDVVMPRYZDLCLT-UHFFFAOYSA-N
MW308.76 g/mol
LogP4.31
Rot. Bonds5

About N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine

N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine (PubChem CID 63747162) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
PubChem CID63747162
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
SMILESCc1cc(C(C)NCc2c(Cl)cccc2[N+](=O)[O-])c(C)o1
InChIInChI=1S/C15H17ClN2O3/c1-9-7-12(11(3)21-9)10(2)17-8-13-14(16)5-4-6-15(13)18(19)20/h4-7,10,17H,8H2,1-3H3
InChIKeyCDVVMPRYZDLCLT-UHFFFAOYSA-N
XLogP4.31
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370984
3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 113484804
N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxypropan-2-amine
CID 55242836
N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65049187
N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine
CID 113466505
N-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 63745804
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 81394826
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63747503
N-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline
CID 63746799
N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine
CID 55081882

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine (CID 63747162) is N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine is Cc1cc(C(C)NCc2c(Cl)cccc2[N+](=O)[O-])c(C)o1.
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine?
The InChIKey is CDVVMPRYZDLCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-9-7-12(11(3)21-9)10(2)17-8-13-14(16)5-4-6-15(13)18(19)20/h4-7,10,17H,8H2,1-3H3.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine?
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine has a molecular weight of 308.76 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine is sourced from PubChem (CID 63747162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).